[1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-2-yl]methanol

C24H32ClN3O3 — CID 155921767

IUPAC[1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-2-yl]methanol
SMILESCC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(CCn4ccnc4CO)CC3)CC21
InChIInChI=1S/C24H32ClN3O3/c1-23(2)19-14-24(16-30-22(19)18-13-17(25)3-4-20(18)31-23)5-8-27(9-6-24)11-12-28-10-7-26-21(28)15-29/h3-4,7,10,13,19,22,29H,5-6,8-9,11-12,14-16H2,1-2H3
InChIKeyARMXYWZDKYPVRA-UHFFFAOYSA-N
MW445.99 g/mol
LogP4.06
Rot. Bonds4

About [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-2-yl]methanol

[1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-2-yl]methanol (PubChem CID 155921767) has the molecular formula C24H32ClN3O3 and a molecular weight of 445.99 g/mol. Its IUPAC name is [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-2-yl]methanol.

Molecular Properties

Compound Name[1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-2-yl]methanol
PubChem CID155921767
Molecular FormulaC24H32ClN3O3
Molecular Weight445.99 g/mol
Exact Mass445.21
IUPAC Name[1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-2-yl]methanol
SMILESCC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(CCn4ccnc4CO)CC3)CC21
InChIInChI=1S/C24H32ClN3O3/c1-23(2)19-14-24(16-30-22(19)18-13-17(25)3-4-20(18)31-23)5-8-27(9-6-24)11-12-28-10-7-26-21(28)15-29/h3-4,7,10,13,19,22,29H,5-6,8-9,11-12,14-16H2,1-2H3
InChIKeyARMXYWZDKYPVRA-UHFFFAOYSA-N
XLogP4.06
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.99
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-2-yl]methanol?
The IUPAC name of [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-2-yl]methanol (CID 155921767) is [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-2-yl]methanol.
What is the SMILES notation for [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-2-yl]methanol?
The canonical SMILES for [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-2-yl]methanol is CC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(CCn4ccnc4CO)CC3)CC21.
What is the InChIKey of [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-2-yl]methanol?
The InChIKey is ARMXYWZDKYPVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O3/c1-23(2)19-14-24(16-30-22(19)18-13-17(25)3-4-20(18)31-23)5-8-27(9-6-24)11-12-28-10-7-26-21(28)15-29/h3-4,7,10,13,19,22,29H,5-6,8-9,11-12,14-16H2,1-2H3.
What are the key properties of [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-2-yl]methanol?
[1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-2-yl]methanol has a molecular weight of 445.99 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-2-yl]methanol is sourced from PubChem (CID 155921767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).